Related papers: Interactions between Oxygen Interstitial and <a>-T…
Plasticity in zirconium is controlled by 1/3<1-210> screw dislocations gliding in the prism planes of the hexagonal close-packed structure. This prismatic and not basal glide is observed for a given set of transition metals like zirconium…
The interaction of C atoms with a screw and an edge dislocation is modelled at an atomic scale using an empirical Fe-C interatomic potential based on the Embedded Atom Method (EAM) and molecular statics simulations. Results of atomic…
Modeling hydrogen diffusion and its absorption in traps is a fundamental first step towards the understanding and prediction of hydrogen embrittlement. In this study, a multiscale approach which includes DFT simulations, OkMC, and…
A multiscale approach based on molecular dynamics (MD) and kinetic Monte Carlo (kMC) methods is developed to simulate the dynamics of an $\langle \mathbf{a} \rangle$ screw dislocation in $\alpha$-Ti. The free energy barriers for the core…
The utilization of orbital transport provides a versatile and efficient spin manipulation mechanism. As interest in orbital-mediated spin manipulation grows, we face a new issue to identify the underlying physics that determines the…
Molecular static simulations have been performed to study the interaction between a single dislocation and a substitutional Al solute atom in a pure crystal of Ni. When the Al solute is situated at intermediate distance from the slip plane,…
Silicon suboxide is currently considered as a unique candidate for lithium ion batteries anode materials due to its considerable capacity. However, no adequate information exist about the role of oxygen content on its performance. To this…
With an ongoing discussion on the oxygen diffusion along crystal defects remaining, it is difficult to study this phenomenon in Al containing intermetallic materials due to its rapid and passivating oxide formation. We report here the…
The cross-slip process of a screw $<$a$>$ dislocation from the basal to the prismatic plane in magnesium was studied using the density functional theory and the molecular dynamics calculations. An atomistic method for calculating the total…
The interaction of oxygen with cobalt and cobalt-based alloys has been a very important topic in the field of spintronics as it leads to enhanced orbital anisotropy and interfacial Dzyaloshinskii-Moriya interaction (DMI), which are crucial…
Theoretical calculations of the structure, formation and migration of kinks on a non-dissociated screw dislocation in silicon have been carried out using density functional theory calculations as well as calculations based on interatomic…
The interplay of lattice, electronic, and spin degrees of freedom at epitaxial complex oxide interfaces provides a route to tune their magnetic ground states. Unraveling the competing contributions is critical for tuning their functional…
Multiple functional ionic and electronic orders are observed in high temperature superconducting cuprates. The charge density wave order is one of them and it is spatially localized in spatial regions of the material. It is also known that…
To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involving both on-surface and sub-surface oxygen, as well as…
Although titanium nitride (TiN) is among the most extensively studied and thoroughly characterized thin-film ceramic materials, detailed knowledge of relevant dislocation core structures is lacking. By high-resolution scanning transmission…
The problem of the geometry of interstitial oxygen in silicon is settled by proper consideration of the quantum delocalization of the oxygen atom around the bond-center position. The calculated infrared absorption spectrum accounts for the…
Based on a dipolar-elastic model for oxygen vacancies on rutile (110), we evaluated analytically the overall energy of a periodic array of two vacancies and extracted the interaction parameters from total-energy density functional theory…
We address the long-standing question of the nature of oxygen vacancies in strontium titanate, using a combination of density functional theory and dynamical mean-field theory (DFT+DMFT) to investigate in particular the effect of…
The strength of the lithosphere is typically modelled based on constitutive equations for steady-state flow. However, models of lithospheric flexure reveal differences in lithospheric strength that are difficult to reconcile based on such…
Disorder, primarily in the form of oxygen vacancies, cation stoichiometry and atomic inter-diffusion, appear to play vital roles in the electronic and transport properties of the metallic electron liquid at the oxide hetero-interfaces.…